1-[(2-chlorophenyl)methyl]-8-(6-methoxy-3-pyridinyl)-5H-4,1-benzoxazepin-2-one

C22H19ClN2O3 — CID 71447972

IUPAC1-[(2-chlorophenyl)methyl]-8-(6-methoxy-3-pyridinyl)-5H-4,1-benzoxazepin-2-one
SMILESCOc1ccc(-c2ccc3c(c2)N(Cc2ccccc2Cl)C(=O)COC3)cn1
InChIInChI=1S/C22H19ClN2O3/c1-27-21-9-8-16(11-24-21)15-6-7-18-13-28-14-22(26)25(20(18)10-15)12-17-4-2-3-5-19(17)23/h2-11H,12-14H2,1H3
InChIKeyFSIDISANSKDEFZ-UHFFFAOYSA-N
MW394.86 g/mol
LogP4.47
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]-8-(6-methoxy-3-pyridinyl)-5H-4,1-benzoxazepin-2-one

1-[(2-chlorophenyl)methyl]-8-(6-methoxy-3-pyridinyl)-5H-4,1-benzoxazepin-2-one (PubChem CID 71447972) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-8-(6-methoxy-3-pyridinyl)-5H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-8-(6-methoxy-3-pyridinyl)-5H-4,1-benzoxazepin-2-one
PubChem CID71447972
Molecular FormulaC22H19ClN2O3
Molecular Weight394.86 g/mol
Exact Mass394.11
IUPAC Name1-[(2-chlorophenyl)methyl]-8-(6-methoxy-3-pyridinyl)-5H-4,1-benzoxazepin-2-one
SMILESCOc1ccc(-c2ccc3c(c2)N(Cc2ccccc2Cl)C(=O)COC3)cn1
InChIInChI=1S/C22H19ClN2O3/c1-27-21-9-8-16(11-24-21)15-6-7-18-13-28-14-22(26)25(20(18)10-15)12-17-4-2-3-5-19(17)23/h2-11H,12-14H2,1H3
InChIKeyFSIDISANSKDEFZ-UHFFFAOYSA-N
XLogP4.47
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-8-(6-methoxy-3-pyridinyl)-5H-4,1-benzoxazepin-2-one?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-8-(6-methoxy-3-pyridinyl)-5H-4,1-benzoxazepin-2-one (CID 71447972) is 1-[(2-chlorophenyl)methyl]-8-(6-methoxy-3-pyridinyl)-5H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-8-(6-methoxy-3-pyridinyl)-5H-4,1-benzoxazepin-2-one?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-8-(6-methoxy-3-pyridinyl)-5H-4,1-benzoxazepin-2-one is COc1ccc(-c2ccc3c(c2)N(Cc2ccccc2Cl)C(=O)COC3)cn1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-8-(6-methoxy-3-pyridinyl)-5H-4,1-benzoxazepin-2-one?
The InChIKey is FSIDISANSKDEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3/c1-27-21-9-8-16(11-24-21)15-6-7-18-13-28-14-22(26)25(20(18)10-15)12-17-4-2-3-5-19(17)23/h2-11H,12-14H2,1H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-8-(6-methoxy-3-pyridinyl)-5H-4,1-benzoxazepin-2-one?
1-[(2-chlorophenyl)methyl]-8-(6-methoxy-3-pyridinyl)-5H-4,1-benzoxazepin-2-one has a molecular weight of 394.86 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-8-(6-methoxy-3-pyridinyl)-5H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 71447972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).